1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C24H24Cl2FN3O3 — CID 55607675

IUPAC1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C24H24Cl2FN3O3/c1-15(31)16-4-5-21(20(27)13-16)28-7-9-29(10-8-28)24(33)22-3-2-6-30(22)23(32)17-11-18(25)14-19(26)12-17/h4-5,11-14,22H,2-3,6-10H2,1H3
InChIKeyBGQFXKNPDMSHMH-UHFFFAOYSA-N
MW492.38 g/mol
LogP4.29
Rot. Bonds4

About 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 55607675) has the molecular formula C24H24Cl2FN3O3 and a molecular weight of 492.38 g/mol. Its IUPAC name is 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID55607675
Molecular FormulaC24H24Cl2FN3O3
Molecular Weight492.38 g/mol
Exact Mass491.12
IUPAC Name1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C24H24Cl2FN3O3/c1-15(31)16-4-5-21(20(27)13-16)28-7-9-29(10-8-28)24(33)22-3-2-6-30(22)23(32)17-11-18(25)14-19(26)12-17/h4-5,11-14,22H,2-3,6-10H2,1H3
InChIKeyBGQFXKNPDMSHMH-UHFFFAOYSA-N
XLogP4.29
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 55607675) is 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is BGQFXKNPDMSHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O3/c1-15(31)16-4-5-21(20(27)13-16)28-7-9-29(10-8-28)24(33)22-3-2-6-30(22)23(32)17-11-18(25)14-19(26)12-17/h4-5,11-14,22H,2-3,6-10H2,1H3.
What are the key properties of 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 492.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 55607675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).